REMARK  Name = BDB049644
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.884  -0.400   0.437  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1       -1.720   0.648   0.037  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -3.066   0.349   0.106  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -3.287  -0.635   0.093  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -1.270   1.718  -0.360  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -4.154   1.224  -0.093  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1       -5.423   0.636  -0.208  0.00  0.00    +0.040 A 
ATOM      8  C   LIG    1       -6.543   1.467  -0.395  0.00  0.00    +0.041 A 
ATOM      9  C   LIG    1       -6.428   2.857  -0.461  0.00  0.00    +0.078 A 
ATOM     10  N   LIG    1       -7.617   3.544  -0.646  0.00  0.00    -0.247 NA
ATOM     11  C   LIG    1       -8.610   2.688  -0.721  0.00  0.00    +0.157 A 
ATOM     12  C   LIG    1       -5.151   3.431  -0.334  0.00  0.00    +0.031 A 
ATOM     13  S   LIG    1       -8.202   1.032  -0.574  0.00  0.00    -0.075 S 
ATOM     14  C   LIG    1       -4.028   2.611  -0.149  0.00  0.00    +0.025 A 
ENDBRANCH   3   6
BRANCH   1  18
ATOM     15  N   LIG    1        2.880   1.296  -0.775  0.00  0.00    -0.300 NA
ATOM     16  C   LIG    1        1.970   1.839   0.235  0.00  0.00    +0.086 C 
ATOM     17  C   LIG    1        1.249   0.782   1.073  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        0.575  -0.303   0.216  0.00  0.00    +0.080 C 
ATOM     19  C   LIG    1        0.963  -0.210  -1.266  0.00  0.00    +0.038 C 
ATOM     20  C   LIG    1        2.468   0.033  -1.383  0.00  0.00    +0.086 C 
BRANCH  15  21
ATOM     21  C   LIG    1        4.317   1.468  -0.500  0.00  0.00    +0.054 C 
ATOM     22  C   LIG    1        5.138   1.233  -1.774  0.00  0.00    +0.024 C 
BRANCH  21  23
ATOM     23  C   LIG    1        4.815   0.629   0.702  0.00  0.00    +0.018 C 
BRANCH  23  25
ATOM     24  C   LIG    1        7.228  -0.181   0.497  0.00  0.00    +0.004 C 
ATOM     25  C   LIG    1        6.284   0.859   1.083  0.00  0.00    -0.002 C 
ENDBRANCH  23  25
ENDBRANCH  21  23
ENDBRANCH  15  21
ENDBRANCH   1  18
BRANCH   1  26
ATOM     26  C   LIG    1       -1.336  -1.474   1.327  0.00  0.00    +0.144 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -1.676  -2.776   0.632  0.00  0.00    -0.030 A 
ATOM     28  C   LIG    1       -1.909  -3.913   1.423  0.00  0.00    +0.005 A 
ATOM     29  C   LIG    1       -2.252  -5.134   0.838  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -2.373  -5.234  -0.545  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -2.151  -4.115  -1.343  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -1.808  -2.894  -0.760  0.00  0.00    +0.005 A 
ENDBRANCH  26  27
ENDBRANCH   1  26
TORSDOF 7